(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one

C18H21N7O3 — CID 177332088

IUPAC(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one
SMILESCNc1cc2nc3c1ncn3C(=O)N[C@H](C)COCc1cc(c(OC)cn1)N2
InChIInChI=1S/C18H21N7O3/c1-10-7-28-8-11-4-12(14(27-3)6-20-11)23-15-5-13(19-2)16-17(24-15)25(9-21-16)18(26)22-10/h4-6,9-10H,7-8H2,1-3H3,(H,22,26)(H2,19,23,24)/t10-/m1/s1
InChIKeyGUALHFUVHATFES-SNVBAGLBSA-N
MW383.41 g/mol
LogP2.10
Rot. Bonds2

About (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one

(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one (PubChem CID 177332088) has the molecular formula C18H21N7O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one.

Molecular Properties

Compound Name(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one
PubChem CID177332088
Molecular FormulaC18H21N7O3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one
SMILESCNc1cc2nc3c1ncn3C(=O)N[C@H](C)COCc1cc(c(OC)cn1)N2
InChIInChI=1S/C18H21N7O3/c1-10-7-28-8-11-4-12(14(27-3)6-20-11)23-15-5-13(19-2)16-17(24-15)25(9-21-16)18(26)22-10/h4-6,9-10H,7-8H2,1-3H3,(H,22,26)(H2,19,23,24)/t10-/m1/s1
InChIKeyGUALHFUVHATFES-SNVBAGLBSA-N
XLogP2.10
TPSA115.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one?
The IUPAC name of (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one (CID 177332088) is (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one.
What is the SMILES notation for (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one?
The canonical SMILES for (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one is CNc1cc2nc3c1ncn3C(=O)N[C@H](C)COCc1cc(c(OC)cn1)N2.
What is the InChIKey of (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one?
The InChIKey is GUALHFUVHATFES-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H21N7O3/c1-10-7-28-8-11-4-12(14(27-3)6-20-11)23-15-5-13(19-2)16-17(24-15)25(9-21-16)18(26)22-10/h4-6,9-10H,7-8H2,1-3H3,(H,22,26)(H2,19,23,24)/t10-/m1/s1.
What are the key properties of (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one?
(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one has a molecular weight of 383.41 g/mol, XLogP of 2.10, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one is sourced from PubChem (CID 177332088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).